 Etot  =     -339.618451
 Ekin  =      338.876225
 Ecoul =      147.665462
 Eenuc =     -804.613529
 Exc   =      -21.546608
 1sD       -76.457443
 1su       -76.447265
 2sD        -6.718504
 2su        -6.706710
 2pD        -4.967950
 2pu        -4.953243
 3sD        -0.881805
 3su        -0.808897
 3pD        -0.551789
 3pu        -0.484216
